3-methyl-5-phenylcyclohexan-1-one

• ChemBase ID: 235240
• Molecular Formular: C13H16O
• Molecular Mass: 188.26554
• Monoisotopic Mass: 188.12011513
• SMILES: C1(CC(=O)CC(C1)C)c1ccccc1
• Canonical SMILES: CC1CC(=O)CC(C1)c1ccccc1
• InChI: InChI=1S/C13H16O/c1-10-7-12(9-13(14)8-10)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
• InChIKey: UXNQEKBXCVHUOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-phenylcyclohexan-1-one
• IUPAC Traditional name: 3-methyl-5-phenylcyclohexan-1-one
• Synonyms: 3-methyl-5-phenylcyclohexan-1-one

Database IDs

• MDL Number: MFCD19301755
• PubChem SID: 164291150
• PubChem CID: 10899405

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1960363
• LogD (pH = 7.4): 3.1960363
• Log P: 3.1960363
• Molar Refractivity: 57.4396 cm^3
• Polarizability: 22.584827 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.942

Product Information

• Purity: 95%